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for certain bravais lattice (notably the cubic ones) XCrysDen
sometime recognizes the conventional unit cell (the cube).<br>
pw always works in the primitive unit cell, the one defined by the
fundamental lattice vectors.<br>
<br>
Beware that this depends on your input.<br>
if you define an FCC crystal using a SC Bravais lattice and putting
4 atoms in the unit cell the BZ displayed is going to be the one for
SC <br>
<br>
stefano <br>
<br>
On 06/29/2011 02:30 PM, Hongsheng Zhao wrote:
<blockquote cite="mid:4E0B1AEF.7090804@yahoo.com.cn" type="cite">On
06/29/2011 02:29 PM, Paolo Giannozzi wrote:
<br>
<blockquote type="cite">On Jun 29, 2011, at 2:16 , Hongsheng Zhao
wrote:
<br>
<br>
<blockquote type="cite">> For a set of lattice vectors used
for our supercell, the corresponding
<br>
> reciprocal vectors may have two different forms:
<br>
</blockquote>
no, the three vectors that generate the reciprocal lattice are
uniquely
<br>
determined by the three lattice vectors that generate the
lattice:
<br>
b_i = 2pi (a_j x a_k)/(a_1 . a_2 x a_3)
<br>
</blockquote>
<br>
From the k path selection function of xcrysden, for specific
lattice, you can see two options in the band path selection panel:
Primitive Brillouin Zone and Conventional Brillouin Zone. If only
one set of unique reciprocal vectors was generated for three real
lattice vectors, what is the difference between Primitive
Brillouin Zone and Conventional Brillouin Zone?
<br>
<br>
Attached please find the the BZ for Si from within xcrysden, could
you please give me some hints?
<br>
<br>
Regards.
<br>
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